Chemical ID: 7974751

CCN(c1nc(c(s1)C(=O)O)C)S(=O)(=O)c2ccc(cc2)Cl
Chemical ID:
7974751
Name [?]:
2-[(4-chlorophenyl)sulfonyl-ethyl-amino]-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
CCN(c1nc(c(s1)C(=O)O)C)S(=O)(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C13H13ClN2O4S2/c1-3-16(13-15-8(2)11(21-13)12(17)18)22(19,20)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,12,2,18,20,17,21,6,19,16,7,9,4,22,5,3,10,11,14,15,8,13/E:(4,5)(6,7)(17,18)(19,20)/CRV:22.6/rA:22nCCNCNCCSCOOCSOOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;d9;s9;s6;s3;d13;d13;s13;s16;d17;s18;d19;d16s20;s19;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.6878,-.4765,-1.2033;2.0611,-.5895,-1.2152;2.923,-.3264,-.2436;4.2099,-.4848,-.4089;4.6523,-.941,-1.6436;3.0964,-1.1194,-2.5046;5.9712,-1.1991,-2.094;6.9151,-1.0193,-1.3475;6.18,-1.6443,-3.3507;5.1809,-.182,.7031;-.1875,-.8749,-2.5515;.6369,-1.7577,-3.3001;-1.4984,-1.1681,-2.088;-.3404,.5825,-3.5299;-1.4098,1.4365,-3.3349;-1.5303,2.5799,-4.1021;-.5804,2.8696,-5.0653;.4897,2.0146,-5.2599;.6122,.8744,-4.4883;-.7313,4.3052,-6.0296;

Chemical Details

Atom Count
Formula:C13H13ClN2O4S2
All Atoms:35
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.2772
Area:516.172
Solvation:-2.62706
Coulombic:-41.5751
Bond Count [?]
All:36
Single:28
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:360.838
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.65
LogP (Chemaxon):2.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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